HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 7.078 | 32.534 | 9.800 | 90.00 | 97.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.056 | 32.703 | 9.781 | 90.00 | 98.42 | 90.00 | -1540.942 eV | 0.26% | Download CIF |
| MACE-OFF | P21/c (14) | 6.989 | 32.012 | 9.489 | 90.00 | 97.79 | 90.00 | -149991.420 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 7.080 | 32.543 | 9.803 | 90.00 | 97.42 | 90.00 | -1536.308 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.104 | 32.547 | 9.736 | 90.00 | 99.68 | 90.00 | -1540.959 eV | 0.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.069 | 32.047 | 9.612 | 90.00 | 98.34 | 90.00 | -149991.331 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.154 | 32.281 | 9.735 | 90.00 | 98.17 | 90.00 | -1536.229 eV | 0.49% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.